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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C6H5CHO (benzaldehyde)
1A' CS
1910171554
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H INChIKey=HUMNYLRZRPPJDN-UHFFFAOYSA-N
PBE1PBE/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5682 |
0.0000 |
|
0.5265 |
-0.2137 |
0.0000 |
| C2 |
-1.0399 |
-0.3602 |
0.0000 |
|
-0.7248 |
-0.8282 |
0.0000 |
| C3 |
-0.7535 |
-1.7121 |
0.0000 |
|
-1.8697 |
-0.0543 |
0.0000 |
| C4 |
0.5697 |
-2.1431 |
0.0000 |
|
-1.7716 |
1.3338 |
0.0000 |
| C5 |
1.6081 |
-1.2231 |
0.0000 |
|
-0.5286 |
1.9500 |
0.0000 |
| C6 |
1.3213 |
0.1328 |
0.0000 |
|
0.6199 |
1.1744 |
0.0000 |
| C7 |
-0.2834 |
2.0146 |
0.0000 |
|
1.7601 |
-1.0202 |
0.0000 |
| O8 |
-1.3857 |
2.5019 |
0.0000 |
|
1.7971 |
-2.2248 |
0.0000 |
| H9 |
0.6205 |
2.6599 |
0.0000 |
|
2.6980 |
-0.4253 |
0.0000 |
| H10 |
-2.0605 |
0.0031 |
0.0000 |
|
-0.7720 |
-1.9104 |
0.0000 |
| H11 |
-1.5575 |
-2.4378 |
0.0000 |
|
-2.8446 |
-0.5265 |
0.0000 |
| H12 |
0.7901 |
-3.2040 |
0.0000 |
|
-2.6717 |
1.9370 |
0.0000 |
| H13 |
2.6362 |
-1.5634 |
0.0000 |
|
-0.4573 |
3.0306 |
0.0000 |
| H14 |
2.1231 |
0.8641 |
0.0000 |
|
1.5990 |
1.6423 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3940 |
2.4015 |
2.7705 |
2.4072 |
1.3912 |
1.4739 |
2.3789 |
2.1818 |
2.1366 |
3.3856 |
3.8541 |
3.3902 |
2.1436 |
| C2 |
1.3940 |
|
1.3819 |
2.4021 |
2.7851 |
2.4121 |
2.4923 |
2.8828 |
3.4464 |
1.0832 |
2.1412 |
3.3818 |
3.8681 |
3.3917 |
| C3 |
2.4015 |
1.3819 |
|
1.3916 |
2.4117 |
2.7763 |
3.7562 |
4.2611 |
4.5827 |
2.1564 |
1.0832 |
2.1467 |
3.3930 |
3.8615 |
| C4 |
2.7705 |
2.4021 |
1.3916 |
|
1.3874 |
2.3968 |
4.2444 |
5.0398 |
4.8032 |
3.3947 |
2.1476 |
1.0835 |
2.1463 |
3.3847 |
| C5 |
2.4072 |
2.7851 |
2.4117 |
1.3874 |
|
1.3859 |
3.7497 |
4.7789 |
4.0066 |
3.8681 |
3.3907 |
2.1432 |
1.0830 |
2.1497 |
| C6 |
1.3912 |
2.4121 |
2.7763 |
2.3968 |
1.3859 |
| 2.4731 |
3.5973 |
2.6224 |
3.3842 |
3.8595 |
3.3788 |
2.1462 |
1.0852 |
| C7 |
1.4739 |
2.4923 |
3.7562 |
4.2444 |
3.7497 |
2.4731 |
|
1.2052 |
1.1106 |
2.6840 |
4.6311 |
5.3279 |
4.6180 |
2.6674 |
| O8 |
2.3789 |
2.8828 |
4.2611 |
5.0398 |
4.7789 |
3.5973 |
1.2052 |
| 2.0124 |
2.5883 |
4.9427 |
6.1067 |
5.7186 |
3.8722 |
| H9 |
2.1818 |
3.4464 |
4.5827 |
4.8032 |
4.0066 |
2.6224 |
1.1106 |
2.0124 |
| 3.7744 |
5.5435 |
5.8663 |
4.6796 |
2.3415 |
| H10 |
2.1366 |
1.0832 |
2.1564 |
3.3947 |
3.8681 |
3.3842 |
2.6840 |
2.5883 |
3.7744 |
| 2.4922 |
4.2908 |
4.9510 |
4.2712 |
| H11 |
3.3856 |
2.1412 |
1.0832 |
2.1476 |
3.3907 |
3.8595 |
4.6311 |
4.9427 |
5.5435 |
2.4922 |
| 2.4695 |
4.2840 |
4.9447 |
| H12 |
3.8541 |
3.3818 |
2.1467 |
1.0835 |
2.1432 |
3.3788 |
5.3279 |
6.1067 |
5.8663 |
4.2908 |
2.4695 |
| 2.4698 |
4.2809 |
| H13 |
3.3902 |
3.8681 |
3.3930 |
2.1463 |
1.0830 |
2.1462 |
4.6180 |
5.7186 |
4.6796 |
4.9510 |
4.2840 |
2.4698 |
| 2.4811 |
| H14 |
2.1436 |
3.3917 |
3.8615 |
3.3847 |
2.1497 |
1.0852 |
2.6674 |
3.8722 |
2.3415 |
4.2712 |
4.9447 |
4.2809 |
2.4811 |
|
Maximum atom distance is 6.1067Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.791 |
|
C1 |
C6 |
C5 |
120.184 |
|
C1 |
C7 |
O8 |
124.935 |
|
C2 |
C1 |
C6 |
120.006 |
|
C2 |
C1 |
C7 |
120.668 |
|
C2 |
C3 |
C4 |
120.008 |
|
C3 |
C4 |
C5 |
120.414 |
|
C4 |
C5 |
C6 |
119.596 |
|
C6 |
C1 |
C7 |
119.325 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.653 |
|
C1 |
C6 |
H14 |
119.396 |
|
C1 |
C7 |
H9 |
114.433 |
|
C2 |
C3 |
H11 |
120.106 |
|
C3 |
C2 |
H10 |
121.556 |
|
C3 |
C4 |
H12 |
119.779 |
|
C4 |
C3 |
H11 |
119.886 |
|
C4 |
C5 |
H13 |
120.144 |
|
C5 |
C4 |
H12 |
119.807 |
|
C5 |
C6 |
H14 |
120.420 |
|
C6 |
C5 |
H13 |
120.259 |
|
O8 |
C7 |
H9 |
120.632 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.